7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide

C16H15BrF3N5O2S2 — CID 169044982

IUPAC7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide
SMILESCCn1nc(-c2nnc(C(F)F)s2)c2c(F)c(S(=O)(=O)NC3(C)CC3)cc(Br)c21
InChIInChI=1S/C16H15BrF3N5O2S2/c1-3-25-12-7(17)6-8(29(26,27)24-16(2)4-5-16)10(18)9(12)11(23-25)14-21-22-15(28-14)13(19)20/h6,13,24H,3-5H2,1-2H3
InChIKeyIKCHFJNLALCADY-UHFFFAOYSA-N
MW510.36 g/mol
LogP4.24
Rot. Bonds6

About 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide

7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide (PubChem CID 169044982) has the molecular formula C16H15BrF3N5O2S2 and a molecular weight of 510.36 g/mol. Its IUPAC name is 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide.

Molecular Properties

Compound Name7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide
PubChem CID169044982
Molecular FormulaC16H15BrF3N5O2S2
Molecular Weight510.36 g/mol
Exact Mass508.98
IUPAC Name7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide
SMILESCCn1nc(-c2nnc(C(F)F)s2)c2c(F)c(S(=O)(=O)NC3(C)CC3)cc(Br)c21
InChIInChI=1S/C16H15BrF3N5O2S2/c1-3-25-12-7(17)6-8(29(26,27)24-16(2)4-5-16)10(18)9(12)11(23-25)14-21-22-15(28-14)13(19)20/h6,13,24H,3-5H2,1-2H3
InChIKeyIKCHFJNLALCADY-UHFFFAOYSA-N
XLogP4.24
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.36
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide?
The IUPAC name of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide (CID 169044982) is 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide.
What is the SMILES notation for 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide?
The canonical SMILES for 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide is CCn1nc(-c2nnc(C(F)F)s2)c2c(F)c(S(=O)(=O)NC3(C)CC3)cc(Br)c21.
What is the InChIKey of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide?
The InChIKey is IKCHFJNLALCADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N5O2S2/c1-3-25-12-7(17)6-8(29(26,27)24-16(2)4-5-16)10(18)9(12)11(23-25)14-21-22-15(28-14)13(19)20/h6,13,24H,3-5H2,1-2H3.
What are the key properties of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide?
7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide has a molecular weight of 510.36 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide is sourced from PubChem (CID 169044982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).